SCHEMBL6427641

SCHEMBL6427641

O=C(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

nearest known ligand 0.61

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.61
SMN1; SMN2 Q16637 1/20 0.61
ALOX5 P09917 8/20 0.61
PTPN2 P17706 1/20 0.57
PTPN1 P18031 1/20 0.57
PTPN6 P29350 1/20 0.57
PTPN11 Q06124 1/20 0.57
CES1 P23141 2/20 0.52
CES2 O00748 1/20 0.52
NPC1 O15118 1/20 0.51
PTGES O14684 1/20 0.51
CYP19A1 P11511 1/20 0.50
KDM4E B2RXH2 1/20 0.50
GAA P10253 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.46
TP53 P04637 1/20 0.46
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL6427643 0.89 ALOX5 (0.69) CYP3A4SMN1; SMN2ALOX5PTPN2PTPN1
SCHEMBL7648958 0.87 CYP3A4 (0.61) CYP3A4SMN1; SMN2ALOX5PTPN2PTPN1
SCHEMBL12078150 0.85 NPC1 (0.55) CYP3A4SMN1; SMN2ALOX5PTPN2PTPN1
SCHEMBL258616 0.85 CYP3A4 (0.64) CYP3A4SMN1; SMN2ALOX5PTPN2PTPN1
SCHEMBL28557806 0.84 ALOX5 (0.50) CYP3A4SMN1; SMN2ALOX5PTPN2PTPN1
SCHEMBL28315467 0.83 ALOX5 (0.57) CYP3A4SMN1; SMN2ALOX5PTPN2PTPN1
Methyl 3,5-Dinitrobenzoate SCHEMBL418416 0.83 SMN1; SMN2 (0.60) CYP3A4SMN1; SMN2ALOX5PTPN2PTPN1
SCHEMBL11842226 0.82 ALOX5 (0.56) CYP3A4SMN1; SMN2ALOX5PTPN2PTPN1
SCHEMBL27709137 0.82 ALOX5 (0.75) CYP3A4SMN1; SMN2ALOX5PTPN2PTPN1
SCHEMBL15751973 0.80 ALOX5 (0.54) CYP3A4SMN1; SMN2ALOX5PTPN2PTPN1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1387822-B1 2-[4-(2,2,-DIHALOCYCLOPROPYL)PHENOXY]-ALKANOIC ACIDS AND ESTERS THEREOF PRODUCTION PROCESS LABORATORIO CHIMICO INT SPA (IT) 2005-06-15 EP claimed
EP-1387822-A1 2-[4-(2,2,-DIHALOCYCLOPROPYL)PHENOXY]-ALKANOIC ACIDS AND ESTERS THEREOF PRODUCTION PROCESS LABORATORIO CHIMICO INTERNAZIONALE S.p.A. (IT) 2004-02-11 EP claimed
WO-2002090307-A1 2-[4-(2, 2-DIHALOCYCLOPROPYL)PHENOXY]-ALKANOIC ACIDS AND ESTERS THEREOF PRODUCTION PROCESS LABORATORIO CHIMICO INTERNAZIONALE S.P.A. (IT) 2002-11-14 WO claimed
EP-1387822-B1 2-[4-(2,2,-DIHALOCYCLOPROPYL)PHENOXY]-ALKANOIC ACIDS AND ESTERS THEREOF PRODUCTION PROCESS LABORATORIO CHIMICO INT SPA (IT) 2005-06-15 EP disclosed